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Sr(Mn2Si)2

Alexandria ALEX

Alex-ID: agm026239692 · Space group: R-3m (#166)

Basic Information

Formula
Sr(Mn2Si)2
Alex-ID
agm026239692
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.90
ų
Cell a
8.4111
Å
Cell b
8.4111
Å
Cell c
8.4111
Å
α angle
27.62
°
β angle
27.62
°
γ angle
27.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Mn2Si)2
Sr
1.00 · 14.3%
Mn
4.00 · 57.1%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-51.0792
eV
Raw total energy
-51.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8987
Total magnetisation
2.2133
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Mn3Si Sr5Si3 SrSi

Computed at

2025-05-28 16:31:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026239692).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm026239692
data_agm026239692
_cell_length_a     8.41115
_cell_length_b     8.41115
_cell_length_c     8.41115
_cell_angle_alpha  27.61880
_cell_angle_beta   27.61880
_cell_angle_gamma  27.61880
_cell_volume       112.89602
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.85887 0.85887 0.85887 1.00000
  Mn2 Mn 0.14113 0.14113 0.14113 1.00000
  Mn3 Mn 0.45040 0.45040 0.45040 1.00000
  Mn4 Mn 0.54960 0.54960 0.54960 1.00000
  Si1 Si 0.24238 0.24238 0.24238 1.00000
  Si2 Si 0.75762 0.75762 0.75762 1.00000
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